
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node440.cluster
Date:   Mon Mar 27 11:08:01 2023
Arch:   x86_64
Pid:    30372
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 2

  ( 1  0  0)  ( 1  0  0)
  ( 0  1  0)  ( 0 -1  0)
  ( 0  0  1)  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000    0.12500000    0.00000000          4/16
   1:     0.12500000    0.37500000    0.00000000          4/16
   2:     0.37500000    0.12500000    0.00000000          4/16
   3:     0.37500000    0.37500000    0.00000000          4/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 188.05 MiB
  Calculator: 471.12 MiB
    Density: 27.02 MiB
      Arrays: 11.11 MiB
      Localized functions: 11.64 MiB
      Mixer: 4.27 MiB
    Hamiltonian: 7.55 MiB
      Arrays: 7.26 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.28 MiB
    Wavefunctions: 436.56 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 1.05 MiB
      Projectors: 1.41 MiB
      PW-descriptor: 8.78 MiB

Total number of cores used: 16
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 4

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  374 bands from LCAO basis set

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    AuAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    AuAu      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:09:57  -151.394925
iter:   2 11:10:32  -142.779840  -1.29  -1.21
iter:   3 11:11:07  -143.659746  -1.57  -1.27
iter:   4 11:11:42  -167.039034  -0.97  -1.27
iter:   5 11:12:16  -141.086828  -0.59  -1.23
iter:   6 11:12:52  -127.065827  -1.57  -1.65
iter:   7 11:13:26  -119.484540  -1.61  -1.78
iter:   8 11:14:01  -118.999643  -2.52  -1.83
iter:   9 11:14:35  -119.376431  -2.11  -1.90
iter:  10 11:15:06  -117.576947  -2.46  -1.96
iter:  11 11:15:37  -117.520858  -2.57  -2.15
iter:  12 11:16:08  -117.473724c -2.98  -2.22
iter:  13 11:16:41  -117.270129c -3.38  -2.22
iter:  14 11:17:13  -117.140143  -2.99  -2.27
iter:  15 11:17:46  -117.117295c -3.39  -2.34
iter:  16 11:18:18  -117.284505c -3.32  -2.43
iter:  17 11:18:53  -117.075381c -3.61  -2.37
iter:  18 11:19:27  -117.085054c -4.01  -2.66
iter:  19 11:20:00  -117.073881c -3.99  -2.73
iter:  20 11:20:34  -117.061564c -4.14  -2.83
iter:  21 11:21:09  -117.059337c -4.45  -3.18
iter:  22 11:21:43  -117.057102c -4.77  -3.40
iter:  23 11:22:16  -117.056567c -5.44  -3.52
iter:  24 11:22:50  -117.056121c -5.73  -3.57
iter:  25 11:23:24  -117.055896c -5.98  -3.69
iter:  26 11:23:58  -117.056051c -6.03  -3.87
iter:  27 11:24:32  -117.056300c -6.62  -3.95
iter:  28 11:25:05  -117.056437c -6.61  -4.01c
iter:  29 11:25:39  -117.056668c -6.48  -3.98
iter:  30 11:26:14  -117.056650c -7.01  -4.01c
iter:  31 11:26:51  -117.056631c -6.51  -4.09c
iter:  32 11:27:24  -117.056568c -6.80  -4.20c
iter:  33 11:27:57  -117.056505c -7.14  -4.43c
iter:  34 11:28:31  -117.056543c -7.81c -4.65c

Converged after 34 iterations.

Dipole moment: (-5.155084, -0.000000, 0.185818) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -183.685198
Potential:      +12.320791
External:        +0.000000
XC:             +58.524856
Entropy (-ST):   -2.251177
Local:           -3.091403
--------------------------
Free energy:   -118.182132
Extrapolated:  -117.056543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.19866    1.12878
  0   307     -0.17947    1.03355
  0   308     -0.16964    0.98441
  0   309     -0.12319    0.75712

  1   306     -0.24281    1.33663
  1   307     -0.22355    1.24863
  1   308     -0.20414    1.15565
  1   309     -0.17321    1.00229


Fermi level: -0.17275

No gap

Forces in eV/Ang:
  0 Pd   -0.12757    0.00000   -0.20447
  1 Pd    0.11530    0.13644   -0.03124
  2 Au   -0.01166    0.16299   -0.30858
  3 Au    0.50998    0.00000   -0.29592
  4 Au   -0.17006    0.00000    0.52043
  5 Pd    0.26848    0.30481    0.25665
  6 Pd    0.07900   -0.03011   -0.05031
  7 Pd    0.28611    0.00000    0.17334
  8 Au   -0.01149    0.00000    0.31716
  9 Pd    0.21826    0.01105    0.11873
 10 Pd    0.13149    0.00000   -0.16334
 11 Pd    0.11530   -0.13644   -0.03124
 12 Au   -0.01166   -0.16299   -0.30858
 13 Pd    0.24412    0.00000   -0.14483
 14 Pd    0.26417    0.00000    0.24236
 15 Pd    0.26848   -0.30481    0.25665
 16 Pd    0.07900    0.03011   -0.05031
 17 Pd    0.15427    0.00000   -0.13353
 18 Au    0.09462    0.00000    0.74911
 19 Pd    0.21826   -0.01105    0.11873
 20 Pd    0.03494    0.00000   -1.02639
 21 Pd    0.13147    0.00000    0.08064
 22 Pd   -0.11407   -0.13669   -0.03132
 23 Pd    0.01182   -0.01263   -0.08515
 24 Pd   -0.35781    0.00000   -0.24554
 25 Pd    0.14096    0.00000    0.13047
 26 Pd   -0.26462   -0.12592    0.12369
 27 Pd   -0.09762   -0.15526    0.03653
 28 Pd   -0.25809    0.00000    0.06206
 29 Pd   -0.01263    0.00000   -0.22257
 30 Pd   -0.19255   -0.13880   -0.02738
 31 Pd   -0.14795    0.00000    0.11034
 32 Pd   -0.11407    0.13669   -0.03132
 33 Pd    0.01182    0.01263   -0.08515
 34 Au   -0.33336    0.00000   -0.16131
 35 Pd   -0.26027    0.00000    0.01493
 36 Pd   -0.26462    0.12592    0.12369
 37 Pd   -0.09762    0.15526    0.03653
 38 Au   -0.17024    0.00000    0.04385
 39 Pd   -0.16063    0.00000    0.17734
 40 Pd   -0.19255    0.13880   -0.02738

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    AuAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    Pd Pd     Pd   |  
 |   Pd        Pd     Pd  |  
 |    |     Au            |  
 |    AuAu      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    Pd Au     Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.975453    0.000000    9.979553    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005186    2.019092    9.996876    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.987043    2.021747   11.974589    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.044654    0.000000   11.975855    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.971203    0.000000   14.062938    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020505    2.035928   14.036560    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996109    2.002436   16.011311    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.022267    0.000000   16.033676    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.987061    0.000000   18.053506    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.015482    2.006552   18.033663    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001358    4.010895    9.983666    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005186    6.002698    9.996876    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.987043    6.000043   11.974589    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.018068    4.010895   11.990964    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.014626    4.010895   14.035131    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.020505    5.985862   14.036560    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996109    6.019354   16.011311    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009083    4.010895   16.002989    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.997671    4.010895   18.096700    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015482    6.015237   18.033663    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.997151    4.010895   19.924598    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.012251    0.000000   10.008064    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971355    1.991778    9.996868    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000286    2.004185   11.996932    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.946981    0.000000   11.980894    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013200    0.000000   14.023942    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.956300    1.992856   14.023264    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989342    1.989921   16.019996    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.956953    0.000000   16.022549    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997841    0.000000   17.999532    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.963507    1.991567   18.019052    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984309    4.010895   10.011034    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.971355    6.030012    9.996868    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000286    6.017605   11.996932    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.949426    4.010895   11.989317    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.973077    4.010895   14.012388    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.956300    6.028934   14.023264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989342    6.031868   16.019996    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.965738    4.010895   16.020727    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.983041    4.010895   18.039523    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.963507    6.030222   18.019052    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:29:19  -124.332698  -1.38
iter:   2 11:29:52  -155.741902  -1.21  -1.82
iter:   3 11:30:26  -121.998636  -1.71  -1.43
iter:   4 11:30:59  -118.281085  -2.18  -1.92
iter:   5 11:31:32  -117.766376  -2.70  -2.22
iter:   6 11:32:06  -117.553241  -3.25  -2.34
iter:   7 11:32:38  -117.348615  -3.11  -2.44
iter:   8 11:33:11  -117.330439c -3.99  -2.73
iter:   9 11:33:42  -117.314474c -3.84  -2.82
iter:  10 11:34:15  -117.315184c -4.18  -2.94
iter:  11 11:34:47  -117.309203c -4.64  -3.00
iter:  12 11:35:19  -117.308087c -4.60  -3.13
iter:  13 11:35:52  -117.312163c -4.66  -3.29
iter:  14 11:36:25  -117.308757c -5.25  -3.22
iter:  15 11:36:59  -117.308398c -5.41  -3.44
iter:  16 11:37:31  -117.307608c -5.39  -3.56
iter:  17 11:38:05  -117.307356c -5.25  -3.57
iter:  18 11:38:38  -117.306970c -5.71  -3.73
iter:  19 11:39:11  -117.306911c -6.18  -3.81
iter:  20 11:39:44  -117.306688c -5.91  -3.87
iter:  21 11:40:17  -117.306620c -6.52  -3.99
iter:  22 11:40:50  -117.306628c -6.75  -4.21c
iter:  23 11:41:23  -117.306519c -6.92  -4.28c
iter:  24 11:41:57  -117.306596c -6.96  -4.22c
iter:  25 11:42:30  -117.306582c -7.00  -4.47c
iter:  26 11:43:04  -117.306599c -7.28  -4.65c
iter:  27 11:43:37  -117.306629c -7.50c -4.76c

Converged after 27 iterations.

Dipole moment: (-7.912761, -0.000000, 0.177438) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -188.435892
Potential:      +16.261681
External:        +0.000000
XC:             +59.105572
Entropy (-ST):   -2.259904
Local:           -3.108038
--------------------------
Free energy:   -118.436581
Extrapolated:  -117.306629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.20889    1.15830
  0   307     -0.19028    1.06647
  0   308     -0.17464    0.98837
  0   309     -0.12979    0.76843

  1   306     -0.25206    1.35877
  1   307     -0.22134    1.21832
  1   308     -0.20466    1.13758
  1   309     -0.17592    0.99479


Fermi level: -0.17696

No gap

Forces in eV/Ang:
  0 Pd   -0.02531    0.00000   -0.07563
  1 Pd    0.07789    0.06725   -0.10513
  2 Au    0.03355   -0.10429    0.10707
  3 Au   -0.17315    0.00000    0.15667
  4 Au    0.14759    0.00000   -0.22498
  5 Pd    0.00571   -0.07523   -0.05566
  6 Pd    0.02325    0.09020    0.19674
  7 Pd   -0.00335    0.00000    0.10708
  8 Au    0.01360    0.00000    0.12777
  9 Pd    0.09464   -0.12172   -0.02476
 10 Pd    0.03620    0.00000   -0.16948
 11 Pd    0.07789   -0.06725   -0.10513
 12 Au    0.03355    0.10429    0.10707
 13 Pd    0.03550    0.00000   -0.03200
 14 Pd   -0.04950    0.00000   -0.04003
 15 Pd    0.00571    0.07523   -0.05566
 16 Pd    0.02325   -0.09020    0.19674
 17 Pd   -0.00928    0.00000    0.22119
 18 Au   -0.27925    0.00000    0.09725
 19 Pd    0.09464    0.12172   -0.02476
 20 Pd    0.15786    0.00000   -0.35171
 21 Pd    0.09340    0.00000   -0.17556
 22 Pd   -0.08171   -0.04890   -0.10517
 23 Pd    0.00436    0.01916    0.00953
 24 Pd    0.06079    0.00000    0.02101
 25 Pd   -0.05517    0.00000   -0.00716
 26 Pd   -0.04020    0.04206   -0.04552
 27 Pd   -0.01526    0.02506    0.06757
 28 Pd   -0.03378    0.00000    0.15259
 29 Pd   -0.00622    0.00000    0.02015
 30 Pd   -0.09220   -0.03915   -0.02795
 31 Pd   -0.08109    0.00000   -0.07912
 32 Pd   -0.08171    0.04890   -0.10517
 33 Pd    0.00436   -0.01916    0.00953
 34 Au    0.00480    0.00000    0.06978
 35 Pd    0.04164    0.00000    0.00271
 36 Pd   -0.04020   -0.04206   -0.04552
 37 Pd   -0.01526   -0.02506    0.06757
 38 Au    0.02397    0.00000    0.15280
 39 Pd    0.08753    0.00000   -0.00429
 40 Pd   -0.09220    0.03915   -0.02795

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |               Pd  |  
 |   Pd     Pd Pd         |  
 |    AuAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    Pd Pd     Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    AuAu      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    Pd Au     Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd         Pd     |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.970307    0.000000    9.967717    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.015469    2.028708    9.985487    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.990245    2.014332   11.979375    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.037135    0.000000   11.985971    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.982910    0.000000   14.050322    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.026464    2.034327   14.035998    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000070    2.011068   16.030447    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.027651    0.000000   16.048109    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988223    0.000000   18.072936    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.029540    1.994312   18.033505    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.007696    4.010895    9.963045    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.015469    5.993081    9.985487    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990245    6.007458   11.979375    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.026589    4.010895   11.984789    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.014846    4.010895   14.035884    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.026464    5.987463   14.035998    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000070    6.010721   16.030447    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.011222    4.010895   16.022962    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.970976    4.010895   18.121652    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.029540    6.027478   18.033505    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.014012    4.010895   19.868044    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.024446    0.000000    9.991704    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.960706    1.984035    9.985473    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000970    2.005893   11.996203    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.946042    0.000000   11.978129    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010373    0.000000   14.025821    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.946887    1.994642   14.021080    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985825    1.989379   16.027644    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.948328    0.000000   16.039414    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996952    0.000000   17.997140    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.950213    1.984781   18.015642    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.973046    4.010895   10.005142    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.960706    6.037754    9.985473    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000970    6.015896   11.996203    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.943244    4.010895   11.993231    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.972130    4.010895   14.012964    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.946887    6.027148   14.021080    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.985825    6.032411   16.027644    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.964785    4.010895   16.037248    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.988788    4.010895   18.042634    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.950213    6.037009   18.015642    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:44:25  -122.817536  -2.01
iter:   2 11:44:58  -170.789761  -1.16  -1.84
iter:   3 11:45:31  -122.648315  -1.74  -1.36
iter:   4 11:46:05  -118.063672  -2.26  -1.98
iter:   5 11:46:38  -117.486722  -2.89  -2.43
iter:   6 11:47:11  -117.463500  -3.80  -2.70
iter:   7 11:47:45  -117.384725c -3.61  -2.75
iter:   8 11:48:19  -117.380649c -4.45  -3.00
iter:   9 11:48:54  -117.374203c -4.45  -3.06
iter:  10 11:49:29  -117.370358c -4.50  -3.20
iter:  11 11:50:04  -117.369445c -5.00  -3.33
iter:  12 11:50:40  -117.372604c -5.01  -3.43
iter:  13 11:51:14  -117.368705c -5.47  -3.25
iter:  14 11:51:48  -117.367947c -5.43  -3.53
iter:  15 11:52:22  -117.367788c -5.68  -3.64
iter:  16 11:52:56  -117.367487c -6.04  -3.70
iter:  17 11:53:30  -117.367155c -5.89  -3.84
iter:  18 11:54:04  -117.367414c -6.01  -4.03c
iter:  19 11:54:38  -117.367089c -6.30  -4.01c
iter:  20 11:55:12  -117.367050c -6.49  -3.90
iter:  21 11:55:45  -117.367027c -6.73  -4.31c
iter:  22 11:56:19  -117.366989c -7.02  -4.47c
iter:  23 11:56:52  -117.367001c -7.44c -4.57c

Converged after 23 iterations.

Dipole moment: (-8.811959, -0.000000, 0.165979) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -191.028267
Potential:      +18.320745
External:        +0.000000
XC:             +59.588323
Entropy (-ST):   -2.257885
Local:           -3.118859
--------------------------
Free energy:   -118.495943
Extrapolated:  -117.367001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.21510    1.16651
  0   307     -0.19500    1.06751
  0   308     -0.17978    0.99149
  0   309     -0.13607    0.77678

  1   306     -0.25947    1.37130
  1   307     -0.22750    1.22612
  1   308     -0.20831    1.13334
  1   309     -0.17761    0.98065


Fermi level: -0.18148

No gap

Forces in eV/Ang:
  0 Pd    0.01729    0.00000   -0.02184
  1 Pd    0.02860   -0.01813   -0.03173
  2 Au   -0.01337    0.03064   -0.03179
  3 Au   -0.01983    0.00000   -0.07235
  4 Au   -0.00646    0.00000    0.07071
  5 Pd   -0.02934   -0.01964    0.01490
  6 Pd   -0.00172   -0.01235    0.07736
  7 Pd   -0.11108    0.00000   -0.00551
  8 Au   -0.00268    0.00000    0.06678
  9 Pd    0.00773   -0.09269   -0.02933
 10 Pd   -0.02113    0.00000   -0.00764
 11 Pd    0.02860    0.01813   -0.03173
 12 Au   -0.01337   -0.03064   -0.03179
 13 Pd   -0.07037    0.00000    0.00760
 14 Pd   -0.03296    0.00000   -0.01101
 15 Pd   -0.02934    0.01964    0.01490
 16 Pd   -0.00172    0.01235    0.07736
 17 Pd   -0.04935    0.00000    0.13358
 18 Au   -0.21312    0.00000    0.01862
 19 Pd    0.00773    0.09269   -0.02933
 20 Pd    0.12182    0.00000   -0.07846
 21 Pd   -0.03098    0.00000   -0.06299
 22 Pd   -0.01770    0.01976   -0.02659
 23 Pd   -0.01742   -0.03951   -0.02647
 24 Pd    0.04501    0.00000    0.03310
 25 Pd   -0.01909    0.00000    0.00194
 26 Pd    0.04335   -0.00136    0.04100
 27 Pd    0.01003    0.05450   -0.02124
 28 Pd    0.12369    0.00000   -0.03916
 29 Pd    0.00326    0.00000    0.10335
 30 Pd   -0.05090   -0.03866    0.02668
 31 Pd    0.01539    0.00000   -0.07209
 32 Pd   -0.01770   -0.01976   -0.02659
 33 Pd   -0.01742    0.03951   -0.02647
 34 Au    0.12171    0.00000   -0.06712
 35 Pd    0.02454    0.00000    0.06666
 36 Pd    0.04335    0.00136    0.04100
 37 Pd    0.01003   -0.05450   -0.02124
 38 Au    0.02457    0.00000    0.00721
 39 Pd    0.15923    0.00000   -0.06424
 40 Pd   -0.05090    0.03866    0.02668

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    AuAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    Pd Pd     Pd   |  
 |   Pd        Pd     Pd  |  
 |    |     Au            |  
 |    AuAu      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    Pd Au     Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd         Pd     |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.969954    0.000000    9.959804    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.023201    2.030578    9.977421    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.989670    2.016336   11.975545    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.034717    0.000000   11.979103    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.985349    0.000000   14.057281    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.026359    2.032943   14.038971    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001666    2.012432   16.046416    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.017401    0.000000   16.053417    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988243    0.000000   18.089629    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.036576    1.978681   18.030467    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008019    4.010895    9.953998    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.023201    5.991211    9.977421    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.989670    6.005454   11.975545    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.022222    4.010895   11.982793    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.012256    4.010895   14.036062    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.026359    5.988847   14.038971    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001666    6.009358   16.046416    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006720    4.010895   16.045695    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.935908    4.010895   18.136630    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.036576    6.043108   18.030467    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.035087    4.010895   19.833149    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.025619    0.000000    9.978633    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.954190    1.983022    9.978035    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999133    2.001577   11.992251    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.949370    0.000000   11.979939    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.007770    0.000000   14.027401    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.947515    1.994446   14.025991    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985309    1.995069   16.027920    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.959132    0.000000   16.040865    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996973    0.000000   18.007826    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.938280    1.976920   18.017575    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.970200    4.010895    9.994793    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.954190    6.038767    9.978035    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999133    6.020213   11.992251    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.954272    4.010895   11.985526    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.973451    4.010895   14.021430    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.947515    6.027344   14.025991    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.985309    6.026721   16.027920    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.966577    4.010895   16.044177    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.009523    4.010895   18.036767    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.938280    6.044869   18.017575    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:57:41  -120.139128  -2.25
iter:   2 11:58:13  -149.250804  -1.46  -1.99
iter:   3 11:58:47  -120.502101  -2.05  -1.49
iter:   4 11:59:20  -117.710719  -2.52  -2.11
iter:   5 11:59:53  -117.445707  -3.24  -2.55
iter:   6 12:00:27  -117.469222c -3.96  -2.86
iter:   7 12:01:00  -117.407952c -4.20  -2.77
iter:   8 12:01:34  -117.403883c -4.47  -3.14
iter:   9 12:02:08  -117.401579c -4.66  -3.24
iter:  10 12:02:42  -117.399962c -5.18  -3.40
iter:  11 12:03:14  -117.399727c -5.57  -3.50
iter:  12 12:03:48  -117.398719c -5.27  -3.58
iter:  13 12:04:21  -117.399006c -5.94  -3.70
iter:  14 12:04:54  -117.398661c -6.09  -3.88
iter:  15 12:05:29  -117.398399c -5.99  -3.81
iter:  16 12:06:03  -117.398337c -6.34  -4.02c
iter:  17 12:06:37  -117.398271c -6.50  -4.21c
iter:  18 12:07:11  -117.398321c -6.69  -4.30c
iter:  19 12:07:44  -117.398181c -7.11  -4.44c
iter:  20 12:08:18  -117.398273c -7.27  -4.40c
iter:  21 12:08:52  -117.398269c -7.28  -4.63c
iter:  22 12:09:25  -117.398249c -7.70c -4.73c

Converged after 22 iterations.

Dipole moment: (-8.762593, -0.000000, 0.155584) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -193.892297
Potential:      +20.676541
External:        +0.000000
XC:             +60.057796
Entropy (-ST):   -2.252271
Local:           -3.114155
--------------------------
Free energy:   -118.524385
Extrapolated:  -117.398249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.22286    1.16970
  0   307     -0.20240    1.06897
  0   308     -0.18634    0.98878
  0   309     -0.14293    0.77562

  1   306     -0.26839    1.37910
  1   307     -0.23806    1.24245
  1   308     -0.21366    1.12473
  1   309     -0.18339    0.97404


Fermi level: -0.18858

No gap

Forces in eV/Ang:
  0 Pd    0.01104    0.00000   -0.00234
  1 Pd   -0.00433   -0.02245   -0.01846
  2 Au    0.00375   -0.01258   -0.03688
  3 Au   -0.02668    0.00000   -0.05931
  4 Au   -0.00649    0.00000    0.01461
  5 Pd   -0.03769    0.01052    0.01526
  6 Pd   -0.01146   -0.00641    0.03231
  7 Pd   -0.01652    0.00000   -0.02961
  8 Au   -0.03132    0.00000    0.06542
  9 Pd   -0.01973   -0.00844    0.00717
 10 Pd   -0.00703    0.00000   -0.01358
 11 Pd   -0.00433    0.02245   -0.01846
 12 Au    0.00375    0.01258   -0.03688
 13 Pd   -0.01197    0.00000    0.01370
 14 Pd    0.00024    0.00000    0.03349
 15 Pd   -0.03769   -0.01052    0.01526
 16 Pd   -0.01146    0.00641    0.03231
 17 Pd   -0.06792    0.00000    0.06660
 18 Au   -0.03369    0.00000    0.06192
 19 Pd   -0.01973    0.00844    0.00717
 20 Pd    0.03883    0.00000   -0.02513
 21 Pd   -0.02949    0.00000   -0.03037
 22 Pd    0.00204    0.01396   -0.01177
 23 Pd    0.01404    0.01704   -0.00163
 24 Pd    0.02775    0.00000    0.00592
 25 Pd   -0.00994    0.00000    0.01491
 26 Pd    0.04009    0.00734    0.00837
 27 Pd    0.00979   -0.02949   -0.02730
 28 Pd    0.03248    0.00000   -0.01816
 29 Pd    0.01299    0.00000    0.03952
 30 Pd   -0.02727   -0.05337    0.05109
 31 Pd    0.03917    0.00000   -0.01926
 32 Pd    0.00204   -0.01396   -0.01177
 33 Pd    0.01404   -0.01704   -0.00163
 34 Au   -0.02223    0.00000   -0.03252
 35 Pd    0.01233    0.00000   -0.01971
 36 Pd    0.04009   -0.00734    0.00837
 37 Pd    0.00979    0.02949   -0.02730
 38 Au    0.05140    0.00000   -0.06965
 39 Pd    0.09637    0.00000   -0.03500
 40 Pd   -0.02727    0.05337    0.05109

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    AuAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd     Pd  |  
 |    |     Au            |  
 |    AuAu      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    Pd Au     Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd         Pd     |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.970463    0.000000    9.954482    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.027128    2.029676    9.969957    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.990518    2.014198   11.969196    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.029320    0.000000   11.969265    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.986969    0.000000   14.060464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.022081    2.034082   14.042472    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001291    2.013344   16.059889    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.012524    0.000000   16.053516    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.983841    0.000000   18.108680    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.038730    1.969894   18.030543    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008283    4.010895    9.945251    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.027128    5.992114    9.969957    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990518    6.007591   11.969196    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.020572    4.010895   11.982918    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.011707    4.010895   14.041430    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.022081    5.987707   14.042472    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001291    6.008445   16.059889    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995696    4.010895   16.066642    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.914239    4.010895   18.155950    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.038730    6.051896   18.030543    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.051069    4.010895   19.806663    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.023849    0.000000    9.966963    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.950305    1.983291    9.971774    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000657    2.002792   11.990385    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.954054    0.000000   11.980721    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.005091    0.000000   14.030603    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.951777    1.995594   14.028759    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985875    1.992517   16.025303    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.966049    0.000000   16.041529    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998723    0.000000   18.016782    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.927651    1.965042   18.025159    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.972921    4.010895    9.987452    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.950305    6.038498    9.971774    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000657    6.018998   11.990385    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.953571    4.010895   11.978462    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.975274    4.010895   14.021679    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.951777    6.026196   14.028759    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.985875    6.029272   16.025303    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.974390    4.010895   16.039184    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.031778    4.010895   18.030257    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.927651    6.056748   18.025159    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:10:14  -118.511300  -2.46
iter:   2 12:10:48  -131.113769  -1.88  -2.19
iter:   3 12:11:21  -118.546647  -2.38  -1.69
iter:   4 12:11:55  -117.502286  -2.93  -2.28
iter:   5 12:12:29  -117.426212  -3.64  -2.76
iter:   6 12:13:03  -117.431390c -4.42  -3.07
iter:   7 12:13:37  -117.416263c -4.76  -3.02
iter:   8 12:14:10  -117.413577c -4.69  -3.29
iter:   9 12:14:42  -117.413925c -5.14  -3.49
iter:  10 12:15:15  -117.412678c -5.70  -3.54
iter:  11 12:15:51  -117.412401c -5.57  -3.67
iter:  12 12:16:24  -117.412111c -5.79  -3.87
iter:  13 12:16:57  -117.413079c -6.01  -3.96
iter:  14 12:17:30  -117.412004c -6.33  -3.84
iter:  15 12:18:03  -117.411947c -6.38  -4.06c
iter:  16 12:18:37  -117.412153c -6.70  -4.29c
iter:  17 12:19:11  -117.411994c -6.96  -4.30c
iter:  18 12:19:45  -117.412017c -7.16  -4.41c
iter:  19 12:20:19  -117.411942c -7.03  -4.52c
iter:  20 12:20:53  -117.412005c -7.71c -4.74c

Converged after 20 iterations.

Dipole moment: (-8.527263, -0.000000, 0.146671) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -196.492830
Potential:      +22.817155
External:        +0.000000
XC:             +60.509648
Entropy (-ST):   -2.246850
Local:           -3.122554
--------------------------
Free energy:   -118.535430
Extrapolated:  -117.412005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.22916    1.17397
  0   307     -0.20941    1.07682
  0   308     -0.19097    0.98480
  0   309     -0.14755    0.77177

  1   306     -0.27571    1.38718
  1   307     -0.24531    1.25102
  1   308     -0.21876    1.12311
  1   309     -0.18927    0.97628


Fermi level: -0.19401

No gap

Forces in eV/Ang:
  0 Pd   -0.00440    0.00000   -0.01431
  1 Pd   -0.00990   -0.00456   -0.00236
  2 Au   -0.00686    0.02438   -0.01695
  3 Au    0.04346    0.00000   -0.00357
  4 Au   -0.00534    0.00000   -0.00109
  5 Pd   -0.02069    0.02102    0.00648
  6 Pd   -0.01903   -0.02921    0.01712
  7 Pd    0.00206    0.00000    0.00160
  8 Au   -0.01870    0.00000    0.03008
  9 Pd   -0.01332    0.01328    0.00761
 10 Pd   -0.00055    0.00000    0.01279
 11 Pd   -0.00990    0.00456   -0.00236
 12 Au   -0.00686   -0.02438   -0.01695
 13 Pd   -0.00336    0.00000   -0.00598
 14 Pd    0.01469    0.00000   -0.01420
 15 Pd   -0.02069   -0.02102    0.00648
 16 Pd   -0.01903    0.02921    0.01712
 17 Pd    0.00043    0.00000    0.00770
 18 Au    0.00095    0.00000    0.04243
 19 Pd   -0.01332   -0.01328    0.00761
 20 Pd    0.01298    0.00000    0.04124
 21 Pd   -0.01345    0.00000    0.02063
 22 Pd    0.01437    0.00177    0.00161
 23 Pd   -0.00705   -0.01515    0.01038
 24 Pd   -0.02103    0.00000   -0.01282
 25 Pd   -0.00220    0.00000   -0.03278
 26 Pd    0.02969   -0.00549   -0.02173
 27 Pd    0.00723   -0.01164   -0.01247
 28 Pd    0.00120    0.00000   -0.00796
 29 Pd   -0.01684    0.00000   -0.00195
 30 Pd    0.00492   -0.01209    0.02794
 31 Pd    0.01498    0.00000   -0.00165
 32 Pd    0.01437   -0.00177    0.00161
 33 Pd   -0.00705    0.01515    0.01038
 34 Au    0.01130    0.00000    0.00306
 35 Pd   -0.02331    0.00000    0.00561
 36 Pd    0.02969    0.00549   -0.02173
 37 Pd    0.00723    0.01164   -0.01247
 38 Au    0.01313    0.00000   -0.01101
 39 Pd    0.03224    0.00000   -0.04353
 40 Pd    0.00492    0.01209    0.02794

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    AuAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd     Pd  |  
 |    |     Au            |  
 |    AuAu      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    Pd Au     Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd         Pd     |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.970014    0.000000    9.951742    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.026933    2.029195    9.968013    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.990018    2.016132   11.966703    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.032441    0.000000   11.967856    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.987267    0.000000   14.059841    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.018901    2.036248   14.043498    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999125    2.010543   16.064926    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.011768    0.000000   16.054039    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.981016    0.000000   18.115739    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.037857    1.969406   18.031272    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008344    4.010895    9.944618    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.026933    5.992595    9.968013    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990018    6.005657   11.966703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019929    4.010895   11.982205    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.012976    4.010895   14.040500    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018901    5.985541   14.043498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999125    6.011246   16.064926    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993727    4.010895   16.072041    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.909487    4.010895   18.164152    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.037857    6.052383   18.031272    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.055896    4.010895   19.805852    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.022309    0.000000    9.966580    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.950999    1.983416    9.970489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000133    2.001361   11.991305    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.952869    0.000000   11.979590    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.004110    0.000000   14.027367    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.955843    1.995382   14.026562    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.986778    1.990921   16.023672    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.967379    0.000000   16.041283    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997102    0.000000   18.018294    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.926097    1.961521   18.029548    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.974850    4.010895    9.985642    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.950999    6.038373    9.970489    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000133    6.020428   11.991305    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.954898    4.010895   11.977905    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.973220    4.010895   14.022367    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.955843    6.026408   14.026562    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.986778    6.030869   16.023672    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.977396    4.010895   16.037622    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.039699    4.010895   18.024102    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.926097    6.060269   18.029548    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:21:50  -117.579851  -3.40
iter:   2 12:22:23  -121.479392  -2.59  -2.55
iter:   3 12:22:57  -117.545750  -3.00  -1.95
iter:   4 12:23:30  -117.424215  -3.82  -2.71
iter:   5 12:24:03  -117.416654c -4.53  -3.33
iter:   6 12:24:36  -117.416621c -5.31  -3.48
iter:   7 12:25:09  -117.415637c -5.67  -3.76
iter:   8 12:25:41  -117.415530c -5.87  -3.92
iter:   9 12:26:14  -117.415374c -6.35  -4.06c
iter:  10 12:26:47  -117.415506c -6.51  -4.10c
iter:  11 12:27:20  -117.415467c -6.58  -4.23c
iter:  12 12:27:54  -117.415169c -6.82  -4.35c
iter:  13 12:28:28  -117.415426c -7.18  -4.24c
iter:  14 12:29:02  -117.415341c -7.30  -4.46c
iter:  15 12:29:36  -117.415293c -7.30  -4.65c
iter:  16 12:30:10  -117.415256c -7.61c -4.76c

Converged after 16 iterations.

Dipole moment: (-8.362334, -0.000000, 0.146135) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -197.624927
Potential:      +23.774493
External:        +0.000000
XC:             +60.679347
Entropy (-ST):   -2.245386
Local:           -3.121476
--------------------------
Free energy:   -118.537950
Extrapolated:  -117.415256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.23104    1.17413
  0   307     -0.21205    1.08081
  0   308     -0.19284    0.98489
  0   309     -0.14858    0.76792

  1   306     -0.27792    1.38875
  1   307     -0.24732    1.25179
  1   308     -0.22170    1.12848
  1   309     -0.19206    0.98103


Fermi level: -0.19586

No gap

Forces in eV/Ang:
  0 Pd    0.00003    0.00000   -0.00797
  1 Pd   -0.00534    0.00101   -0.00576
  2 Au    0.00823   -0.00514   -0.01198
  3 Au   -0.00543    0.00000    0.00485
  4 Au    0.00536    0.00000   -0.01232
  5 Pd   -0.01032    0.00763    0.00553
  6 Pd   -0.00903   -0.01226    0.00237
  7 Pd   -0.00173    0.00000   -0.00056
  8 Au   -0.00332    0.00000    0.02542
  9 Pd   -0.00768    0.01712    0.00835
 10 Pd    0.00166    0.00000   -0.00711
 11 Pd   -0.00534   -0.00101   -0.00576
 12 Au    0.00823    0.00514   -0.01198
 13 Pd    0.01245    0.00000   -0.01387
 14 Pd    0.00883    0.00000    0.00498
 15 Pd   -0.01032   -0.00763    0.00553
 16 Pd   -0.00903    0.01226    0.00237
 17 Pd   -0.00370    0.00000   -0.00732
 18 Au    0.01098    0.00000    0.02819
 19 Pd   -0.00768   -0.01712    0.00835
 20 Pd    0.01964    0.00000    0.01619
 21 Pd   -0.00023    0.00000    0.00490
 22 Pd    0.00534   -0.00060   -0.00468
 23 Pd    0.00048    0.01116    0.00188
 24 Pd   -0.00439    0.00000   -0.01644
 25 Pd    0.00646    0.00000   -0.00531
 26 Pd    0.00462   -0.00221   -0.00955
 27 Pd    0.00950   -0.00720   -0.01614
 28 Pd   -0.01157    0.00000   -0.01028
 29 Pd   -0.01430    0.00000   -0.00543
 30 Pd    0.00492   -0.00102    0.01502
 31 Pd    0.00570    0.00000    0.00356
 32 Pd    0.00534    0.00060   -0.00468
 33 Pd    0.00048   -0.01116    0.00188
 34 Au   -0.01854    0.00000    0.00477
 35 Pd   -0.00341    0.00000    0.00332
 36 Pd    0.00462    0.00221   -0.00955
 37 Pd    0.00950    0.00720   -0.01614
 38 Au    0.01220    0.00000   -0.01031
 39 Pd   -0.01418    0.00000   -0.00844
 40 Pd    0.00492    0.00102    0.01502

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    10.899    10.647   0.2% |
 Symmetrize density:                         0.252     0.252   0.0% |
Forces:                                     56.073    56.073   1.1% |
Hamiltonian:                                 8.640     0.056   0.0% |
 Atomic:                                     1.796     0.693   0.0% |
  XC Correction:                             1.103     1.103   0.0% |
 Calculate atomic Hamiltonians:              3.942     3.942   0.1% |
 Communicate:                                0.562     0.562   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.031     0.031   0.0% |
 XC 3D grid:                                 2.253     2.253   0.0% |
LCAO initialization:                        72.941     0.496   0.0% |
 LCAO eigensolver:                           7.752     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 7.294     7.294   0.1% |
  Orbital Layouts:                           0.372     0.372   0.0% |
  Potential matrix:                          0.055     0.055   0.0% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              62.910    62.910   1.3% ||
 Set positions (LCAO WFS):                   1.784     1.453   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.209     0.209   0.0% |
  mktci:                                     0.115     0.115   0.0% |
PWDescriptor:                                0.627     0.627   0.0% |
Redistribute:                                0.006     0.006   0.0% |
SCF-cycle:                                4756.093   190.444   3.9% |-|
 Davidson:                                4041.578   842.494  17.1% |------|
  Apply H:                                 304.312   297.780   6.0% |-|
   HMM T:                                    6.532     6.532   0.1% |
  Subspace diag:                           632.567     0.037   0.0% |
   calc_h_matrix:                          421.991   116.032   2.3% ||
    Apply H:                               305.959   298.841   6.0% |-|
     HMM T:                                  7.118     7.118   0.1% |
   diagonalize:                             27.213    27.213   0.6% |
   rotate_psi:                             183.327   183.327   3.7% ||
  calc. matrices:                         1369.822   774.782  15.7% |-----|
   Apply H:                                595.040   581.846  11.8% |----|
    HMM T:                                  13.194    13.194   0.3% |
  diagonalize:                             530.264   530.264  10.7% |---|
  rotate_psi:                              362.119   362.119   7.3% |--|
 Density:                                  292.494     0.007   0.0% |
  Atomic density matrices:                   2.164     2.164   0.0% |
  Mix:                                     121.690   121.690   2.5% ||
  Multipole moments:                         0.162     0.162   0.0% |
  Pseudo density:                          168.471   161.587   3.3% ||
   Symmetrize density:                       6.884     6.884   0.1% |
 Hamiltonian:                              216.317     1.367   0.0% |
  Atomic:                                   37.921    13.404   0.3% |
   XC Correction:                           24.517    24.517   0.5% |
  Calculate atomic Hamiltonians:           103.687   103.687   2.1% ||
  Communicate:                              18.791    18.791   0.4% |
  Poisson:                                   0.675     0.675   0.0% |
  XC 3D grid:                               53.876    53.876   1.1% |
 Orthonormalize:                            15.260     0.002   0.0% |
  calc_s_matrix:                             2.463     2.463   0.0% |
  inverse-cholesky:                          0.678     0.678   0.0% |
  projections:                               8.147     8.147   0.2% |
  rotate_psi_s:                              3.970     3.970   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      34.270    34.270   0.7% |
-------------------------------------------------------------------
Total:                                              4939.554 100.0%

Memory usage: 653.07 MiB
Date: Mon Mar 27 12:30:20 2023
